4-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]benzoic acid
Formula:C15H12N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]benzoic acid |
| MolecularFormula | C15H12N2O4 |
| Smiles | OC(c(cc1)ccc1N/N=C\c(cc1)cc2c1OCO2)=O |
| InChI | InChI=1S/C15H12N2O4/c18-15(19)11-2-4-12(5-3-11)17-16-8-10-1-6-13-14(7-10)21-9-20-13/h1-8,17H,9H2,(H,18,19) |
| InChIK | UQWKEMMXLQFRRL-UHFFFAOYSA-N |
| TotalMolweight | 284.27 |
| Molweight | 284.27 |
| MonoisotopicMass | 284.079708 |
| CLogP | 4.4374 |
| CLogS | -3.873 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 213.6 |
| Relative PSA | 0.32355 |
| PolarSurfaceArea | 80.15 |
| Druglikeness | 1.7329 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]benzoic acid | 2 - 4-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]benzoic acid
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